3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole

C47H33N3S — CID 134222914

IUPAC3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole
SMILESC=C/C=C\C(=C/C)c1cc(-c2ccccc2)nc(-c2ccc3sc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c3c2)n1
InChIInChI=1S/C47H33N3S/c1-3-5-14-31(4-2)41-30-42(32-15-8-6-9-16-32)49-47(48-41)35-23-26-46-40(29-35)39-28-34(22-25-45(39)51-46)33-21-24-44-38(27-33)37-19-12-13-20-43(37)50(44)36-17-10-7-11-18-36/h3-30H,1H2,2H3/b14-5-,31-4+
InChIKeyRYUHWZSWZIUBJY-PDTPEBJGSA-N
MW671.87 g/mol
LogP13.09
Rot. Bonds7

About 3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole

3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole (PubChem CID 134222914) has the molecular formula C47H33N3S and a molecular weight of 671.87 g/mol. Its IUPAC name is 3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole
PubChem CID134222914
Molecular FormulaC47H33N3S
Molecular Weight671.87 g/mol
Exact Mass671.24
IUPAC Name3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole
SMILESC=C/C=C\C(=C/C)c1cc(-c2ccccc2)nc(-c2ccc3sc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c3c2)n1
InChIInChI=1S/C47H33N3S/c1-3-5-14-31(4-2)41-30-42(32-15-8-6-9-16-32)49-47(48-41)35-23-26-46-40(29-35)39-28-34(22-25-45(39)51-46)33-21-24-44-38(27-33)37-19-12-13-20-43(37)50(44)36-17-10-7-11-18-36/h3-30H,1H2,2H3/b14-5-,31-4+
InChIKeyRYUHWZSWZIUBJY-PDTPEBJGSA-N
XLogP13.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.87
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole?
The IUPAC name of 3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole (CID 134222914) is 3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole is C=C/C=C\C(=C/C)c1cc(-c2ccccc2)nc(-c2ccc3sc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c3c2)n1.
What is the InChIKey of 3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole?
The InChIKey is RYUHWZSWZIUBJY-PDTPEBJGSA-N. The full InChI is InChI=1S/C47H33N3S/c1-3-5-14-31(4-2)41-30-42(32-15-8-6-9-16-32)49-47(48-41)35-23-26-46-40(29-35)39-28-34(22-25-45(39)51-46)33-21-24-44-38(27-33)37-19-12-13-20-43(37)50(44)36-17-10-7-11-18-36/h3-30H,1H2,2H3/b14-5-,31-4+.
What are the key properties of 3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole?
3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole has a molecular weight of 671.87 g/mol, XLogP of 13.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 134222914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).